| Molecule Name |
DB01743
|
| DrugBank Groups |
Experimental
|
| Cluster No |
130
|
| Smiles |
O=C(O)CCC(=O)NC2(=CC1(=C(C=C(O)C(=C1)O)N3(C2NCCC3C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC4(C(O)=NC(C(O)=NC(C(O)=NC(C(=NCCCC4)O)C(O)C)C(O)C)CCCN(O)C=O))CCCN(O)C=O)CO)CCCNC(=N)N)CO)))
|
| Download |
mol2, pdbqt
|
| TPSA |
983,15
|
| Non-H Atoms |
94
|
| Non-C/H Atoms |
39
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
39
|
| Stereo Centers |
12
|
| Rotatable Bonds |
30
|
| Rings Closures |
4
|
| Small Rings |
3
|
| Aromatic Rings |
1
|
| Aromatic Atoms |
6
|
| sp3-Atoms |
53
|
| Symmetric atoms |
0
|
| cLogS |
-3,479
|
| MW |
1336,38
|
| cLogP |
-9,8352
|
| HBA |
39
|
| HBD |
23
|
| Ro5 violations |
3
|
| Druglikeness |
3,3087
|
| DrugScore |
0,357730453429913
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability |
Caco2-
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Non-inhibitor
|
| P-glycoprotein Inhibitor 2 |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-3,1344
|
| Caco-2 Permeability 2 |
-0,4174
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition 2 |
Non-inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,3622
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,517
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,5982
|
| Carcinogenicity (Three-class) |
Non-required
|
